4-O-(5-oxo-5-tripropylsilyloxypentyl) 1-O-propyl (Z)-but-2-enedioate

C21H38O6Si — CID 87706154

IUPAC4-O-(5-oxo-5-tripropylsilyloxypentyl) 1-O-propyl (Z)-but-2-enedioate
SMILESCCCOC(=O)/C=C\C(=O)OCCCCC(=O)O[Si](CCC)(CCC)CCC
InChIInChI=1S/C21H38O6Si/c1-5-14-25-19(22)12-13-20(23)26-15-10-9-11-21(24)27-28(16-6-2,17-7-3)18-8-4/h12-13H,5-11,14-18H2,1-4H3/b13-12-
InChIKeyCDUXLDXWMJCSMY-SEYXRHQNSA-N
MW414.62 g/mol
LogP4.93
Rot. Bonds16

About 4-O-(5-oxo-5-tripropylsilyloxypentyl) 1-O-propyl (Z)-but-2-enedioate

4-O-(5-oxo-5-tripropylsilyloxypentyl) 1-O-propyl (Z)-but-2-enedioate (PubChem CID 87706154) has the molecular formula C21H38O6Si and a molecular weight of 414.62 g/mol. Its IUPAC name is 4-O-(5-oxo-5-tripropylsilyloxypentyl) 1-O-propyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(5-oxo-5-tripropylsilyloxypentyl) 1-O-propyl (Z)-but-2-enedioate
PubChem CID87706154
Molecular FormulaC21H38O6Si
Molecular Weight414.62 g/mol
Exact Mass414.24
IUPAC Name4-O-(5-oxo-5-tripropylsilyloxypentyl) 1-O-propyl (Z)-but-2-enedioate
SMILESCCCOC(=O)/C=C\C(=O)OCCCCC(=O)O[Si](CCC)(CCC)CCC
InChIInChI=1S/C21H38O6Si/c1-5-14-25-19(22)12-13-20(23)26-15-10-9-11-21(24)27-28(16-6-2,17-7-3)18-8-4/h12-13H,5-11,14-18H2,1-4H3/b13-12-
InChIKeyCDUXLDXWMJCSMY-SEYXRHQNSA-N
XLogP4.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-(5-oxo-5-tripropylsilyloxypentyl) 1-O-propyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-(5-oxo-5-tripropylsilyloxypentyl) 1-O-propyl (Z)-but-2-enedioate (CID 87706154) is 4-O-(5-oxo-5-tripropylsilyloxypentyl) 1-O-propyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-(5-oxo-5-tripropylsilyloxypentyl) 1-O-propyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-(5-oxo-5-tripropylsilyloxypentyl) 1-O-propyl (Z)-but-2-enedioate is CCCOC(=O)/C=C\C(=O)OCCCCC(=O)O[Si](CCC)(CCC)CCC.
What is the InChIKey of 4-O-(5-oxo-5-tripropylsilyloxypentyl) 1-O-propyl (Z)-but-2-enedioate?
The InChIKey is CDUXLDXWMJCSMY-SEYXRHQNSA-N. The full InChI is InChI=1S/C21H38O6Si/c1-5-14-25-19(22)12-13-20(23)26-15-10-9-11-21(24)27-28(16-6-2,17-7-3)18-8-4/h12-13H,5-11,14-18H2,1-4H3/b13-12-.
What are the key properties of 4-O-(5-oxo-5-tripropylsilyloxypentyl) 1-O-propyl (Z)-but-2-enedioate?
4-O-(5-oxo-5-tripropylsilyloxypentyl) 1-O-propyl (Z)-but-2-enedioate has a molecular weight of 414.62 g/mol, XLogP of 4.93, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(5-oxo-5-tripropylsilyloxypentyl) 1-O-propyl (Z)-but-2-enedioate is sourced from PubChem (CID 87706154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).